(5R)-N-benzyl-3-(4-acetamidophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218774
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: [C@@H]12C(=O)N(C[C@@]31O[C@H]([C@H]2C(=O)NCc1ccccc1)C=C3)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)N1C[C@]23[C@@H](C1=O)[C@@H]([C@@H](O3)C=C2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H23N3O4/c1-15(28)26-17-7-9-18(10-8-17)27-14-24-12-11-19(31-24)20(21(24)23(27)30)22(29)25-13-16-5-3-2-4-6-16/h2-12,19-21H,13-14H2,1H3,(H,25,29)(H,26,28)/t19-,20+,21+,24-/m0/s1
• InChIKey: KPMOOWYJUJQXOS-BLRYILKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-N-benzyl-3-(4-acetamidophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: N-benzyl-3-(4-acetamidophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274684
• PubChem CID: 71753312

CALCULATED PROPERTIES

• Acid pKa: 13.090136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1924044
• LogD (pH = 7.4): 1.1924036
• Log P: 1.1924044
• Molar Refractivity: 115.9236 cm^3
• Polarizability: 43.89633 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds